[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

C29H40FN5O3 — CID 123990319

About [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone

[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (PubChem CID 123990319) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• PubChem CID: 123990319
• Molecular Formula: C29H40FN5O3
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.31
• IUPAC Name: [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
• SMILES: Cc1ccc(C2CCCC(CNc3ncnc(C(=O)N4CCC(NC5CCOCC5F)CC4)c3C)O2)cc1
• InChI: InChI=1S/C29H40FN5O3/c1-19-6-8-21(9-7-19)26-5-3-4-23(38-26)16-31-28-20(2)27(32-18-33-28)29(36)35-13-10-22(11-14-35)34-25-12-15-37-17-24(25)30/h6-9,18,22-26,34H,3-5,10-17H2,1-2H3,(H,31,32,33)
• InChIKey: QWJBONNZPVZOQX-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The IUPAC name of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone (CID 123990319) is [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone.

What is the SMILES notation for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The canonical SMILES for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is Cc1ccc(C2CCCC(CNc3ncnc(C(=O)N4CCC(NC5CCOCC5F)CC4)c3C)O2)cc1.

What is the InChIKey of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

The InChIKey is QWJBONNZPVZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-19-6-8-21(9-7-19)26-5-3-4-23(38-26)16-31-28-20(2)27(32-18-33-28)29(36)35-13-10-22(11-14-35)34-25-12-15-37-17-24(25)30/h6-9,18,22-26,34H,3-5,10-17H2,1-2H3,(H,31,32,33).

What are the key properties of [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone?

[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone has a molecular weight of 525.67 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[[6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 123990319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).